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MMsINC code: MMs01967664

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O1C=C(C(=O)c2c1cc(OCCN1CCN(CC1)C)cc2)c1ccccc1

InChI:

InChI=1/C22H24N2O3/c1-23-9-11-24(12-10-23)13-14-26-18-7-8-19-21(15-18)27-16-20(22(19)25)17-5-3-2-4-6-17/h2-8,15-16H,9-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.311 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -4.25428	SlogP: 2.929	Reactive groups: 1

Topological Properties
Globularity: 0.0398016	Sterimol/B1: 2.25716	Sterimol/B2: 3.12099	Sterimol/B3: 4.46045
Sterimol/B4: 6.96169	Sterimol/L: 20.6964

Surface and Volume Properties
Accessible surface: 656.661	Positive charged surface: 464.749	Negative charged surface: 191.912	Volume: 362
Hydrophobic surface: 618.59	Hydrophilic surface: 38.071

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01967665
IBS-ZINC06755138